iPPI-DB

Inhibitors of Protein-Protein Interaction Database

Compound 797

Identifiers

  • Canonical SMILES: 
    CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(cc1N(=O)=O)S(=O)(=O)NC(=O)c1ccc(cc1)N1CCN(Cc2ccccc2C2CCCCC2)CC1
  • IUPAC name: 
    4-[4-[(2-cyclohexylphenyl)methyl]piperazin-1-yl]-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonylbenzamide
  • InChi: 
    InChI=1S/C42H52N6O5S2/c1-45(2)24-23-35(31-54-37-14-7-4-8-15-37)43-40-22-21-38(29-41(40)48(50)51)55(52,53)44-42(49)33-17-19-36(20-18-33)47-27-25-46(26-28-47)30-34-13-9-10-16-39(34)32-11-5-3-6-12-32/h4,7-10,13-22,29,32,35,43H,3,5-6,11-12,23-28,30-31H2,1-2H3,(H,44,49)/t35-/m1/s1
  • InChiKey: 
    TXEPPGZBOFIRIR-PGUFJCEWSA-N

External links


16109093
CHEMBL374097
17266507

External search

Bibliography (1)

Publication Name
Bruncko M, Oost TK, Belli BA, Ding H, Joseph MK, Kunzer A, Martineau D, McClellan WJ, Mitten M, Ng SC, Nimmer PM, Oltersdorf T, Park CM, Petros AM, Shoemaker AR, Song X, Wang X, Wendt MD, Zhang H, Fesik SW, Rosenberg SH, Elmore SW. . Studies leading to potent, dual inhibitors of Bcl-2 and Bcl-xL. Journal of medicinal chemistry. 23h

Pharmacological data

Biochemical tests Cellular tests PK tests Cytotoxicity tests
2 0 0 0

Targets

PPI family Best activity Diseases MMoA
BCL2-Like / BAX 9.30 cancer Inhibition
Physicochemical filters
Descriptor Lipinski's RO5 Veber Pfizer's 3/75
Compliance
MW 784.34 g/mol
HBA 11
HBD 2
HBA + HBD 13
AlogP 7.36
TPSA 130.81
RB 15
Radar chart
PCA : iPPI-DB chemical space
PCA : Correlation circle
Efficiencies: iPPI-DB biplot LE versus LLE
Summary
Bibliographic ressources Biochemical tests Cellular tests PK tests Cytotoxicity tests
1 2 0 0 0
Pharmacological data
Bibliography Name Target Competition Assay type Assay name Cell line Activity type Activity
17256834 23h BCL2
P10415
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.00
17256834 23h B2CL1
Q07817
Biochemical assay Fluorescence Polarization pKi (inhibition constant, -log10) 9.30
Ta Structure Name Drugbank ID
0.5670 Navitoclax DB12340
0.4898 Venetoclax DB11581
0.4249 SC-74020 DB01630
0.4192 (2R)-1-[(4-tert-butylphenyl)sulfonyl]-2-methyl-4-(4-nitrophenyl)piperazine DB07049
0.4148 2-({[3-(3,4-dihydroisoquinolin-2(1H)-ylsulfonyl)phenyl]carbonyl}amino)benzoic acid DB07691
0.4101 Sulfabenzamide DB09355
0.4020 [4-(4-PHENYL-PIPERIDIN-1-YL)-BENZENESULFONYLAMINO]-ACETIC ACID DB07986
0.3991 Nelfinavir DB00220
0.3972 (3R)-3-(FLUOROMETHYL)-7-(THIOMORPHOLIN-4-YLSULFONYL)-1,2,3,4-TETRAHYDROISOQUINOLINE DB07739
0.3958 KD3010 DB05188
0.3892 3-Nitro-4-(2-Oxo-Pyrrolidin-1-Yl)-Benzenesulfonamide DB04394
0.3891 Repinotan DB06506
0.3784 CNV-2197944 DB15229
0.3762 (3R)-3-(FLUOROMETHYL)-N-(3,3,3-TRIFLUOROPROPYL)-1,2,3,4-TETRAHYDROISOQUINOLINE-7-SULFONAMIDE DB07798
0.3750 Omidenepag isopropyl DB15071